1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione

C31H30N2O8 — CID 58388672

About 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione

1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 58388672) has the molecular formula C31H30N2O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
• PubChem CID: 58388672
• Molecular Formula: C31H30N2O8
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@]23CO[C@H]2[C@@H](O)C(n2ccc(=O)[nH]c2=O)O3)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H30N2O8/c1-37-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(38-2)15-11-22)40-19-30-18-39-27(30)26(35)28(41-30)33-17-16-25(34)32-29(33)36/h3-17,26-28,35H,18-19H2,1-2H3,(H,32,34,36)/t26-,27+,28?,30-/m1/s1
• InChIKey: YRMUJMCSRNMRAP-PWENJDCJSA-N
• XLogP: 2.59
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione (CID 58388672) is 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@]23CO[C@H]2[C@@H](O)C(n2ccc(=O)[nH]c2=O)O3)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione?

The InChIKey is YRMUJMCSRNMRAP-PWENJDCJSA-N. The full InChI is InChI=1S/C31H30N2O8/c1-37-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(38-2)15-11-22)40-19-30-18-39-27(30)26(35)28(41-30)33-17-16-25(34)32-29(33)36/h3-17,26-28,35H,18-19H2,1-2H3,(H,32,34,36)/t26-,27+,28?,30-/m1/s1.

What are the key properties of 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione?

1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 558.59 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 58388672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).